CID 425348

2-(2-aminoethylthio)benzoic acid

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCCN
InChI
InChI=1S/C9H11NO2S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKey
QMPRDIBFLDNMPD-UHFFFAOYSA-N
Compound name
2-(2-aminoethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

197.05106 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 140.8
[M+Na]+ 220.040278 147.7
[M-H]- 196.043784 142.7
[M+NH4]+ 215.084883 159.3
[M+K]+ 236.014218 144.1
[M+H-H2O]+ 180.048320 134.8
[M+HCOO]- 242.049261 158.4
[M+CH3COO]- 256.064911 181.9
[M+Na-2H]- 218.025726 142.7
[M]+ 197.05051142 141.0
[M]- 197.05160858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe